Parallelization of kinetic Monte Carlo algorithm to simulate AL3Sc precipitation

The present paper reports the precipitation process of Al3Sc structures in an aluminum scandium alloy, which has been simulated with a synchronous parallel kinetic Monte Carlo (spkMC) algorithm. The spkMC implementation is based on the vacancy diffusion mechanism. To filter the raw data generated by the spkMC simulations, the density-based clustering with noise (DBSCAN) method has been employed. spkMC and DBSCAN algorithms were implemented in the C language and using MPI library. The simulations were conducted in the SeARCH cluster located at the University of Minho. The Al3Sc precipitation was successfully simulated at the atomistic scale with the spkMC. DBSCAN proved to be a valuable aid to identify the precipitates by performing a cluster analysis of the simulation results. The achieved simulations results are in good agreement with those reported in the literature under sequential kinetic Monte Carlo simulations (kMC). The parallel implementation of kMC has provided a 4x speedup over the sequential version.

Discrimination of Brazilian propolis according to the seasoning using chemometrics and machine learning based on UV-Vis scanning data

Propolis is a chemically complex biomass produced by honeybees (Apis mellifera) from plant resins added of salivary enzymes, beeswax, and pollen. The biological activities described for propolis were also identified for donor plants resin, but a big challenge for the standardization of the chemical composition and biological effects of propolis remains on a better understanding of the influence of seasonality on the chemical constituents of that raw material. Since propolis quality depends, among other variables, on the local flora which is strongly influenced by (a)biotic factors over the seasons, to unravel the harvest season effect on the propolis chemical profile is an issue of recognized importance. For that, fast, cheap, and robust analytical techniques seem to be the best choice for large scale quality control processes in the most demanding markets, e.g., human health applications. For that, UV-Visible (UV-Vis) scanning spectrophotometry of hydroalcoholic extracts (HE) of seventy-three propolis samples, collected over the seasons in 2014 (summer, spring, autumn, and winter) and 2015 (summer and autumn) in Southern Brazil was adopted. Further machine learning and chemometrics techniques were applied to the UV-Vis dataset aiming to gain insights as to the seasonality effect on the claimed chemical heterogeneity of propolis samples determined by changes in the flora of the geographic region under study. Descriptive and classification models were built following a chemometric approach, i.e. principal component analysis (PCA) and hierarchical clustering analysis (HCA) supported by scripts written in the R language. The UV-Vis profiles associated with chemometric analysis allowed identifying a typical pattern in propolis samples collected in the summer. Importantly, the discrimination based on PCA could be improved by using the dataset of the fingerprint region of phenolic compounds ( = 280-400m), suggesting that besides the biological activities of those secondary metabolites, they also play a relevant role for the discrimination and classification of that complex matrix through bioinformatics tools. Finally, a series of machine learning approaches, e.g., partial least square-discriminant analysis (PLS-DA), k-Nearest Neighbors (kNN), and Decision Trees showed to be complementary to PCA and HCA, allowing to obtain relevant information as to the sample discrimination.

An alternative educational indicator for classifying secondary schools in Portugal

The purpose of this paper aims at carrying out a study in the area of Statistics for classifying Portuguese Secondary Schools (both mainland and islands: “Azores” and “Madeira”), taking into account the results achieved by their students in both national examinations and internal assessment. The main according consists of identifying groups of schools with different performance levels by considering the sub-national public and private education systems’ as well as their respective geographic location. For this, we developed an alternative educational indicator for the so-called Secondary Education indicator rankings released since 2001 by the Portuguese media.

A new perspective of students allocation satisfaction in engineering courses in Portugal

Publicado em "AIP Conference Proceedings" Vol. 1648

A possible contribution to improving the therapeutic potentials of Babor's Typology of Alcohol Dependent Patients

ABSTRACT Objective The objective of this study was to replicate Babor's Typology and to explore clinical features related to personality traits that may underlie this classification, in order to improve its therapeutic possibilities. Methods Observational prospective study on a group of 273 male alcoholics. After a replication of Babor's variables, Cluster Analysis, Chi-Square – applied on clinical variables related to a Lappda Tipology – and Kappa tests were performed. Results The study identified two distinct clusters that held similar features to those described for the Type A/Type B classification. Besides presenting a lower socio-economic situation, Cluster 2 patients were associated with higher vulnerability and severe clinical features and also differed from Cluster 1 in their response to treatment. These replicated clusters retained connections and also differences in relation to the variables derived from the Lappda Typology. Conclusion Considering that each of the two replicated clusters seem to be associated to different personality traits – according to their correlations to the affective, cognitive and behavioral dimensions brought forward by the Lappda Typology – it is acceptable that this study may contribute to the development of more comprehensive and effective therapeutic strategies specifically tailored to target more specific personality traits of these subgroups of alcoholic patients.

All different or all the same? Exploring the diversity of professional practices in Portuguese school psychology

"Published online: 29 March 2016"

Typologies of post-divorce coparenting and parental well-being, parenting quality and children’s psychological adjustment

First published online: 30 October 2015

Perfis de vinculação, coparentalidade e ajustamento familiar em pais recém-divorciados: diferenças no ajustamento psicológico

O objectivo deste estudo foi identificar, através de uma análise de cluster, perfis de regulação individualdiádica-sistémica em pais récem-divorciados (N=81) com base na vinculação, coparentalidade e ajustamentofamiliar. Três padrões de regulação foram identificados: regulado-seguro (RS), desregulado-ansioso (DA) e desregulado-evitante (DE). O grupo RS mostrou níveis mais elevados de segurança na vinculação, maior qualidade na coparentalidade e no ajustamento familiar que os grupos DA e DE. A coparentalidade e o funcionamento familiar foram as dimensões que melhor diferenciaram os clusters. Avaliando o ajustamento psicológico dos pais recém-divorciados em função dos perfis encontrados, o grupo RS apresentou maiores níveis de ajustamento psicológico do que os restantes dois grupos. Não foram encontradas diferenças no ajustamento psicológico entre os grupos DA e DE.

Critérios ecocardiográficos para definição de graus de disfunção ventricular em ratos portadores de estenose aórtica

OBJETIVO: O objetivo deste estudo foi identificar variáveis ecocardiográficas que definam graus de disfunção cardíaca em ratos com estenose aórtica (EAo). MÉTODOS: Ratos Wistar (n = 23), machos (90-100 g), foram submetidos a cirurgia para indução de EAo. As variáveis ecocardiográficas analisadas foram: diâmetros diastólico do ventrículo esquerdo (DDVE) e sistólico do átrio esquerdo em valores absolutos e normalizados para o peso corporal; diâmetro sistólico do VE (DSVE); três índices de encurtamento do VE (% de encurtamento endocárdico, %Enc.Endo; % de encurtamento miocárdico, %Enc.Mio; e velocidade de encurtamento da parede posterior do VE, VEPP); e índice de massa do VE (IMVE). Essas variáveis foram utilizadas para a análise de agrupamento ("cluster analysis"). RESULTADOS: A análise de agrupamento possibilitou separar os ratos com EAo em dois grupos: disfunção leve (n = 13) e disfunção severa (n = 9). Os intervalos de confiança das seguintes variáveis não apresentaram superposição dos seus valores: DDVE, DSVE, %Enc.Endo, %Enc.Mio, IMVE e VEPP. CONCLUSÃO: A utilização conjunta dos intervalos de confiança dessas variáveis permite identificar dois grupos de ratos com estenose aórtica e diferentes graus de comprometimento cardíaco, possibilitando a realização de estudos longitudinais com grupos homogêneos de animais.

Morphometric variability in populations of Palaemonetes spp. (Crustacea, Decapoda, Palaemonidae) from the Peruvian and Brazilian Amazon Basin

Morphometric variability among shrimp populations of the genus Palaemonetes Heller, 1869 from seven lakes (Huanayo and Urcococha, in Peru; Amanã, Mamirauá, Camaleão, Cristalino e Iruçanga, in Brasil) in the Amazon Basin, presumably belonging to Palaemonetes carteri Gordon, 1935 and Palaemonetes ivonicus Holthuis, 1950, were studied. The morphometric studies were carried out from the ratios obtained from the morphometric characters. Multivariated analysis (Principal Components Analysis-PCA, Discriminant Function Analysis and Cluster Analysis) were applied over the ratios. Intra- and interpopulation variations of the rostrum teeth, and the number of spines in the male appendix, were analyzed through descriptive statistics and bivariate analysis (Spearman Rank Correlation test). Results indicated a wide plasticity and overlapping in the studied ratios between populations. The Principal Components Analysis was not able to separate different populations, revealing a large intrapopulation plasticity and strong interpopulation similarity in the studied ratios. Although the Discriminant Functions Analysis was not able to fully discriminate populations, they could be allocated in three subgroups: 1) Cristalino and Iruçanga; 2) Huanayo, Urcococha and Camaleão and 3) Mamirauá and Amanã. The first two groups were morphometrically separated from each other, whereas the third one presented a strong overlap with the former two. The Cluster Analysis confirmed the first two subgroups separation, and indicated that the first and third groups were closely related. Rostrum teeth and number of spines in the appendix masculina showed a large intrapopulation variation and a strong overlapping among the studied populations, regardless of the species.

Oligochaeta (Annelida, Clitellata) in lotic environments in the state of São Paulo, Brazil

Despite the importance of Oligochaeta to the dynamics of aquatic ecosystems and to studies of the biology of pollution, there is currently a dearth of information on this group's ecology in Brazil. The aim of this study was to describe the Oligochaeta fauna in four watercourses - three urban and one rural - in the state of São Paulo: the Pinheirinho stream, the Água Branca stream, the Monjolinho River and the Gouveia stream, respectively. Sediment samples were taken with a Van Veen grab in two areas from each watercourse, during the summer and winter of 2001. In all collection areas, measurements of the pH, electrical conductivity, dissolved oxygen and turbidity of the water were made with a Horiba U-10 device. Principal component analysis showed that axes 1 and 2 explained 68.18% of the results' variability, with the first axis predominantly associated with the granulometric data and the second one with the limnological data. Cluster analysis indicated that area II of the Monjolinho River differed from the other collection sites. In the present study, the Oligochaeta group was represented by Tubificidae, Naididae, Alluroididae, Narapidae and Enchytraeidae. Among the three species of Tubificidae, Limnodrilus hoffmeisteri Claparede, 1862, was the most abundant and most frequent species. The results provided important information on the ecology and distribution of limnic Oligochaeta.

Identification of case complexity and increased health care utilization in patients with rheumatoid arthritis.

OBJECTIVES: To document biopsychosocial profiles of patients with rheumatoid arthritis (RA) by means of the INTERMED and to correlate the results with conventional methods of disease assessment and health care utilization. METHODS: Patients with RA (n = 75) were evaluated with the INTERMED, an instrument for assessing case complexity and care needs. Based on their INTERMED scores, patients were compared with regard to severity of illness, functional status, and health care utilization. RESULTS: In cluster analysis, a 2-cluster solution emerged, with about half of the patients characterized as complex. Complex patients scoring especially high in the psychosocial domain of the INTERMED were disabled significantly more often and took more psychotropic drugs. Although the 2 patient groups did not differ in severity of illness and functional status, complex patients rated their illness as more severe on subjective measures and on most items of the Medical Outcomes Study Short Form 36. Complex patients showed increased health care utilization despite a similar biologic profile. CONCLUSIONS: The INTERMED identified complex patients with increased health care utilization, provided meaningful and comprehensive patient information, and proved to be easy to implement and advantageous compared with conventional methods of disease assessment. Intervention studies will have to demonstrate whether management strategies based on INTERMED profiles can improve treatment response and outcome of complex patients.

Organizational configurations of strategic choices and strategic management accounting

This is the first study to adopt a configurational paradigm in an investigation of strategic management accounting (SMA) adoption. The study examines the alignment and effectiveness of strategic choice and strategic management accounting (SMA) system design configurations. Six configurations were derived empirically by deploying a cluster analysis of data collected from a sample of 193 large Slovenian companies. The first four clusters appear to provide some support for the central configurational proposition that higher levels of vertical and horizontal configurational alignments are associated with higher levels of performance. Evidence that contradicts the theory is also apparent, however, as the remaining two clusters exhibit high degrees of SMA vertical and horizontal alignment, but low performance levels. A particular contribution of the paper concerns its demonstration of the way that the configurational paradigm can be operationalised to examine management accounting phenomena and the nature of management accounting insights that can derive from applying the approach.

Repeated unidirectional introgression towards Populus balsamifera in contact zones of exotic and native poplars.

As the evolutionary significance of hybridization is largely dictated by its extent beyond the first generation, we broadly surveyed patterns of introgression across a sympatric zone of two native poplars (Populus balsamifera, Populus deltoides) in Quebec, Canada within which European exotic Populus nigra and its hybrids have been extensively planted since the 1800s. Single nucleotide polymorphisms (SNPs) that appeared fixed within each species were characterized by DNA-sequencing pools of pure individuals. Thirty-five of these diagnostic SNPs were employed in a high-throughput assay that genotyped 635 trees of different age classes, sampled from 15 sites with various degrees of anthropogenic disturbance. The degree of admixture within sampled trees was then assessed through Bayesian clustering of genotypes. Hybrids were present in seven of the populations, with 2.4% of all sampled trees showing spontaneous admixture. Sites with hybrids were significantly more disturbed than pure stands, while hybrids comprised both immature juveniles and trees of reproductive age. All three possible F1s were detected. Advanced-generation hybrids were consistently biased towards P. balsamifera regardless of whether hybridization had occurred with P. deltoides or P. nigra. Gene exchange between P. deltoides and P. nigra was not detected beyond the F1 generation; however, detection of a trihybrid demonstrates that even this apparent reproductive isolation does not necessarily result in an evolutionary dead end. Collectively, results demonstrate the natural fertility of hybrid poplars and suggest that introduced genes could potentially affect the genetic integrity of native trees, similar to that arising from introgression between natives.

Classification of immature stage habitats of Culicidae (Diptera) collected in Córdoba, Argentina

In order to classify mosquito immature stage habitats, samples were taken in 42 localities of Córdoba Province, Argentina, representing the phytogeographic regions of Chaco, Espinal and Pampa. Immature stage habitats were described and classified according to the following criteria: natural or artificial; size; location related to light and neighboring houses; vegetation; water: permanence, movement, turbidity and pH. Four groups of species were associated based on the habitat similarity by means of cluster analysis: Aedes albifasciatus, Culex saltanensis, Cx. mollis, Cx. brethesi, Psorophora ciliata, Anopheles albitarsis, and Uranotaenia lowii (Group A); Cx. acharistus, Cx. quinquefasciatus, Cx. bidens, Cx. dolosus, Cx. maxi and Cx. apicinus (Group B); Cx. coronator, Cx. chidesteri, Mansonia titillans and Ps. ferox (Group C); Ae. fluviatilis and Ae. milleri (Group D). The principal component analysis (ordination method) pointed out that the different types of habitats, their nature (natural or artificial), plant species, water movement and depth are the main characters explaining the observed variation among the mosquito species. The distribution of mosquito species by phytogeographic region did not affect the species groups, since species belonging to different groups were collected in the same region.